2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide

C24H22Cl2N4O2S — CID 91811252

IUPAC2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C24H22Cl2N4O2S/c1-2-3-11-30-23(32)22-21(17(13-27-22)15-7-5-4-6-8-15)29-24(30)33-14-20(31)28-19-12-16(25)9-10-18(19)26/h4-10,12-13,27H,2-3,11,14H2,1H3,(H,28,31)
InChIKeyCEVRTRTVHIFMQL-UHFFFAOYSA-N
MW501.44 g/mol
LogP6.23
Rot. Bonds8

About 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide

2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 91811252) has the molecular formula C24H22Cl2N4O2S and a molecular weight of 501.44 g/mol. Its IUPAC name is 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
PubChem CID91811252
Molecular FormulaC24H22Cl2N4O2S
Molecular Weight501.44 g/mol
Exact Mass500.08
IUPAC Name2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESCCCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O
InChIInChI=1S/C24H22Cl2N4O2S/c1-2-3-11-30-23(32)22-21(17(13-27-22)15-7-5-4-6-8-15)29-24(30)33-14-20(31)28-19-12-16(25)9-10-18(19)26/h4-10,12-13,27H,2-3,11,14H2,1H3,(H,28,31)
InChIKeyCEVRTRTVHIFMQL-UHFFFAOYSA-N
XLogP6.23
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 100671346
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 46510892
N-(2-methoxyphenyl)-2-[[3-[(4-methoxyphenyl)methyl]-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 98485301
N-(2,5-dichlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524804
N-(3-bromophenyl)-2-[(3-methyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27371551
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 4809467
N-(2-methoxyphenyl)-2-[[3-(2-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 95916969
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 71821093
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
N-(2-chlorophenyl)-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 53366998

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 91811252) is 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide is CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2c(-c3ccccc3)c[nH]c2c1=O.
What is the InChIKey of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The InChIKey is CEVRTRTVHIFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2S/c1-2-3-11-30-23(32)22-21(17(13-27-22)15-7-5-4-6-8-15)29-24(30)33-14-20(31)28-19-12-16(25)9-10-18(19)26/h4-10,12-13,27H,2-3,11,14H2,1H3,(H,28,31).
What are the key properties of 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 501.44 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-4-oxo-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 91811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).